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ASINEX-ZINC01224361

 MMsINC code: MMs00232838
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c(C)c(C)c(C(=O)c2ccccc2)c1NC(=O)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C21H21N3O2S2/c1-12-10-13(2)23-21(22-12)27-11-17(25)24-20-18(14(3)15(4)28-20)19(26)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=91.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -7.04577  SlogP: 4.73358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441328  Sterimol/B1: 3.37102  Sterimol/B2: 4.19432  Sterimol/B3: 5.15732
  Sterimol/B4: 8.74734  Sterimol/L: 18.0218 
 
 Surface and Volume Properties
  Accessible surface: 699.234  Positive charged surface: 389.347  Negative charged surface: 309.887  Volume: 388.25
  Hydrophobic surface: 578.607  Hydrophilic surface: 120.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.